Abstract
In this regard, the aim of this work is to study the features of the atomic structure and to predict the electronic energy characteristics of the composite material based on carbon nanotube and ceramic particles – titanium oxide using computer simulation methods. To achieve this goal, the following tasks were solved: construction of a geometric model of the rutile nanoparticle; identification of the energy-stable configuration of the composite based on the carbon nanotube and rutile nanoparticles; determination of the electron-energy characteristics of the composite. The structure of the composite was selected so that the total energy of the composite in absolute value was less than that of the individual tube and rutile the enthalpy of the reaction of the tube and rutile becomes negative, which means that the formation of such a nanocomposite is energetically advantageous. one of the most important applications of such composite is to act as photocatalyst for some chemical reactions because of electrical characteristics and high optical absorption.
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